The kernel energy method (KEM) is applied to the vesicular stomatitis virus (VSV) nucleoprotein (PDB ID code 2QVJ). The calculations employ atomic coordinates from the crystal structure at 2.8-A resolution, except for the hydrogen atoms, whose positions were modeled by using the computer program HYPERCHEM. The calculated KEM ab initio limited basis Hartree-Fock energy for the full 33,175 atom m...

Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond donor or acceptor molecules can induc...

Ab initio and density functional theory (DFT) calculations on some model systems are presented to assess the extent to which intermolecular hydrogen bonding can affect the planarity of amide groups. Formamide and urea are examined as archetypes of planar and non-planar amides, respectively. DFT optimisations suggest that appropriately disposed hydrogen-bond donor or acceptor molecules can induc...

The hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is studied classically as an extension of the helium atom. Several types of orbits were found for two-fixedcenters system (hydrogen molecule) starting from some kn...

What are trans fatty acids (TFA)? Fatty acids found in foods can be saturated (SFA, no double bonds), monounsaturated (MUFA, 1 double bond) or polyunsaturated (PUFA , 2 or more double bonds). The double bonds provide rigidity to the molecule and result in specific molecular configurations. Naturally occurring fatty acids in foods usually have the cis configuration, i.e. the hydrogen atoms with ...

Gaseous molecules, such as hydrogen sulfide (H2S) and nitric oxide (NO), are crucial players in cellular (patho)physiological processes biological systems. The functions of these gaseous which were first discovered identified gasotransmitters animals, have received unprecedented attention from plant scientists recent decades. Researchers arrived at the consensus that H2S is synthesized endogeno...